GENERAL INFO

Title: /6H2O/6Agua-BF3/acidity/water CONF28
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/498494
Program: Gaussian 16 EM64L-G16RevC.01
Author: Lamsabhi, Al Mokhtar: Yáñez, Manuel
Formula: H11BF3O6
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -783.142340508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5677 0.5807 -2.5677 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119

JOB |

Energies

Energy Value Units
SCF Done: -783.142340508 Eh
Zero-point correction 0.148039 Eh
Thermal correction to Energy 0.167080 Eh
Thermal correction to Enthalpy 0.168024 Eh
Thermal correction to Gibbs Free Energy 0.099347 Eh
Sum of electronic and zero-point Energies -782.994301 Eh
Sum of electronic and thermal Energies -782.975261 Eh
Sum of electronic and thermal Enthalpies -782.974317 Eh
Sum of electronic and thermal Free Energies -783.042993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5677 0.5807 -2.5677 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119

JOB |

Energies

Energy Value Units
SCF Done: -783.142340508 Eh

Energy Value Units
HF -783.1423405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5677 0.5807 -2.5677 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119

JOB |

Energies

Energy Value Units
SCF Done: -783.142340508 Eh

Energy Value Units
HF -783.1423405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5677 0.5807 -2.5677 3.0639

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1382 -85.3176 -67.0082 4.3209 16.3453 -4.1119

JOB |

Energies

Energy Value Units
SCF Done: -783.179755107 Eh

Energy Value Units
HF -783.1797551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 0.7215 -2.3498 2.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6456 -84.1534 -66.5236 4.2057 15.6049 -4.1057

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